Package name: 3,4-Dimethylaniline

Package ID: 605
Force-field: OPLS-AA | Code: Gromacs
Created by Bogdan Iorga (biorga)
Created at 2016-09-03 23:05:23
Modified at 2016-09-03 23:05:23

Abstract

The topology was generated using MOL2FF.

Chemical structure
General view

 Detailed view

References

No citations associated with these parameters.

Reference validation values

These are experimental values or high-level quantum mechanics values, which will be used for comparison with computed values (found in individual versions).

Files and history

All deposited versions are available and can be downloaded individually. Higher version numbers are more recent. Files that changed between versions can be identified by differing SHA1 hash checksums.

Version 1 created at 2016-09-03

Score 1/5 "These parameters are not validated yet"

Computed validation values

grompp
preprocessor output "grompp-compatible"
Created at 2016-09-03 23:05:23 | Modified at 2016-09-03 23:05:23 | [download zip]
Type Description Hash (SHA1)
Topology 34A.itp abc54530b45d94abcc6ca07ffe9523443fb8c9cf
Structure 34A.pdb 2e6a631ebdb4137b69c6587956a39ee01da03b69

Compound details
Ligand code 34A
Molecule identifier F3A6D7912CB1F922
Displayed name 3,4-Dimethylaniline
Canonical IUPAC name 3,4-dimethylaniline
Formula C8H11N
Molecular weight 121.18
Charge 0
Number of atoms 20
SMILES NC1=CC=C(C)C(=C1)C
PubChem CID 7248
CAS RN 95-64-7
Other names 3,4-Dimethylaniline • (3,4-dimethylphenyl)amine • 95-64-7 • 126373_ALDRICH • 39540_FLUKA • 1-Amino-3,4-dimethylbenzene • 3,4-Dimethylaminobenzene • NSC41800 • 3,4-Xylidine • 3,4-Xylylamine • 4-Amino-1,2-dimethylbenzene • 4-Amino-o-xylene • Benzenamine, 3,4-dimethyl- • NSC7099 • WLN: ZR C1 D1 • CCRIS 4741 • ZINC03860992 • AIDS-018977 • AIDS018977 • ST5213828 • 3,4-Dimethylbenzenamine • 3,4-Dimethylphenylamine • 4-12-00-02502 (Beilstein Handbook Reference) • AI3-22779 • Aniline, 3,4-dimethyl • BRN 0507414 • Benzene, 4-amino-1,2-dimethyl- • EINECS 202-437-4 • HSDB 2095 • NSC 41800 • NCGC00091393-01 • 34A • InChI=1/C8H11N/c1-6-3-4-8(9)5-7(6)2/h3-5H,9H2,1-2H

License
Type CC BY-SA – Creative Commons Attribution-Share Alike License
Name Bogdan I. Iorga
Email (hidden)
Source MOL2FF (http://mol2ff.icsn.cnrs-gif.fr)

Ligandbook is described in

Jan Domański, Oliver Beckstein, Bogdan I. Iorga; Ligandbook: an online repository for small and drug-like molecule force field parameters, Bioinformatics, Volume 33, Issue 11, 1 June 2017, Pages 1747–1749, https://doi.org/10.1093/bioinformatics/btx037

Actions
Documentation
Support

"Interfacing Space and Beyond..." (P. J. Harvey)